[gmx-users] relative values in covariance analysis

Ing. Vojtěch Spiwok Vojtech.Spiwok at vscht.cz
Wed Jan 7 10:54:01 CET 2004

Dear Gromacs users and developers

Did anybody tried to generate covariance matrix with relative values
instead of absolute values:
C(ij) = <delta r(i) delta r(j)> / {< delta r(i)^2 > ^(1/2) < delta r(j)^2 >
instead of
C(ij) = <delta r(i) delta r(j)>

In principle it can be done by scaling of xmp file using data from g_rmsf
but there must be a simple way.

P.F. 2004 !!!!!

Vojtech Spiwok
ICT Prague

More information about the gromacs.org_gmx-users mailing list